methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate

C12H16N2O4 — CID 91203599

IUPACmethyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
SMILESCOC[C@@H](NC(=O)c1cccc(N)c1)C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-17-7-10(12(16)18-2)14-11(15)8-4-3-5-9(13)6-8/h3-6,10H,7,13H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyWZBKDCHOWNGZHV-SNVBAGLBSA-N
MW252.27 g/mol
LogP0.19
Rot. Bonds5

About methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate

methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate (PubChem CID 91203599) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
PubChem CID91203599
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
SMILESCOC[C@@H](NC(=O)c1cccc(N)c1)C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-17-7-10(12(16)18-2)14-11(15)8-4-3-5-9(13)6-8/h3-6,10H,7,13H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyWZBKDCHOWNGZHV-SNVBAGLBSA-N
XLogP0.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl 2-[(4-amino-3,5-dichlorobenzoyl)amino]-3-methoxypropanoate
CID 122135859
3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
CID 163583328
methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
CID 119695196
[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
CID 531437
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate?
The IUPAC name of methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate (CID 91203599) is methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate.
What is the SMILES notation for methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate?
The canonical SMILES for methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate is COC[C@@H](NC(=O)c1cccc(N)c1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate?
The InChIKey is WZBKDCHOWNGZHV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-7-10(12(16)18-2)14-11(15)8-4-3-5-9(13)6-8/h3-6,10H,7,13H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate?
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate has a molecular weight of 252.27 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate is sourced from PubChem (CID 91203599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).